About N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 126681757) has the molecular formula C31H33FN6O2
and a molecular weight of 540.64 g/mol. Its IUPAC name is N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide.
Molecular Properties
| Compound Name | N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide |
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| PubChem CID | 126681757 |
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| Molecular Formula | C31H33FN6O2 |
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| Molecular Weight | 540.64 g/mol |
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| Exact Mass | 540.26 |
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| IUPAC Name | N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide |
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| SMILES | Cc1cc(C(=O)Nc2cc(C(N)(CCC3CC3)c3ccc(C(N)=O)cc3)ccc2F)n(-c2cccc(CN)c2)n1 |
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| InChI | InChI=1S/C31H33FN6O2/c1-19-15-28(38(37-19)25-4-2-3-21(16-25)18-33)30(40)36-27-17-24(11-12-26(27)32)31(35,14-13-20-5-6-20)23-9-7-22(8-10-23)29(34)39/h2-4,7-12,15-17,20H,5-6,13-14,18,33,35H2,1H3,(H2,34,39)(H,36,40) |
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| InChIKey | MFELADJZNHWZFA-UHFFFAOYSA-N |
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| XLogP | 4.52 |
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| TPSA | 142.05 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.64 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 126681757) is N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cc(C(N)(CCC3CC3)c3ccc(C(N)=O)cc3)ccc2F)n(-c2cccc(CN)c2)n1.
What is the InChIKey of N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is MFELADJZNHWZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O2/c1-19-15-28(38(37-19)25-4-2-3-21(16-25)18-33)30(40)36-27-17-24(11-12-26(27)32)31(35,14-13-20-5-6-20)23-9-7-22(8-10-23)29(34)39/h2-4,7-12,15-17,20H,5-6,13-14,18,33,35H2,1H3,(H2,34,39)(H,36,40).
What are the key properties of N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide?
N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 540.64 g/mol, XLogP of 4.52, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 126681757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).